USE OF THE MINIMAL FUNCTION FOR PARTIAL STRUCTURE DEVELOPMENT IN DIRECT-METHODS

被引:6
作者
LANGS, DA
MILLER, R
HAUPTMAN, HA
HAN, GW
机构
[1] UNIV PITTSBURGH, DEPT CRYSTALLOG, PITTSBURGH, PA 15260 USA
[2] SUNY BUFFALO, DEPT COMP SCI, BUFFALO, NY 14260 USA
来源
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 1995年 / 51卷
关键词
D O I
10.1107/S0108767394006914
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The shake-and-bake procedure, which is based on the minimal function, has been tested and shown to be extremely effective in molecular-fragment recycling applications. Correctly positioned fragments as small as 5% of the scattering power of the structure typically have a 50% chance of producing a solution in a single recycling trial. While starting models for tangent-formula recycling methods normally require an average r.m.s. displacement error of less than similar to 0.25 Angstrom from the refined structure to ensure an adequate chance of success, the shake-and-bake method often tolerates r.m.s. model errors well in excess of 0.5 Angstrom. Tests indicate that the new method can outperform traditional tangent-formula procedures in difficult structural applications involving multiple copies of pxeudosymmetrically related molecules or low-resolution data.
引用
收藏
页码:81 / 87
页数:7
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